Potential of betacyanin as inhibitor of SARS-CoV-2 revealed by molecular docking study

Tallei, Trina Ekawati; Tumilaar, Sefren Geiner; Lombogia, L. T.; Adam, Ahmad Akroman; Sakib, Shahenur Alam; Emran, Talha Bin; Idroes, Rinaldi

doi:10.1088/1755-1315/711/1/012028

Cited by 12 publications

(7 citation statements)

References 32 publications

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“…Coronaviruses belong to the family Coronaviridae, which is a family of enveloped single-stranded positive-sense RNA viruses. Therapeutic approaches such as neuraminidase inhibitors, nucleoside analogs, anti-inflammatory drugs, and antiviral drugs (e.g., remdesivir/lopinavir/ritonavir/nelfinavir/umifenovir/tenofovir disoproxil fumarate) have been suggested to treat COVID-19 [ 3 , 4 , 5 , 6 , 7 , 8 ]. Currently, more than 200 clinical trials analyzing these and other drugs have been registered on clinicaltrials.gov.…”

Section: Introductionmentioning

confidence: 99%

In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2

et al. 2021

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The novel coronavirus disease 2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in December 2019. Elderly individuals and those with comorbid conditions may be more vulnerable to this disease. Consequently, several research laboratories continue to focus on developing drugs to treat this infection because this disease has developed into a global pandemic with an extremely limited number of specific treatments available. Natural herbal remedies have long been used to treat illnesses in a variety of cultures. Modern medicine has achieved success due to the effectiveness of traditional medicines, which are derived from medicinal plants. The objective of this study was to determine whether components of natural origin from Iranian medicinal plants have an antiviral effect that can prevent humans from this coronavirus infection using the most reliable molecular docking method; in our case, we focused on the main protease (Mpro) and a receptor-binding domain (RBD). The results of molecular docking showed that among 169 molecules of natural origin from common Iranian medicinal plants, 20 molecules (chelidimerine, rutin, fumariline, catechin gallate, adlumidine, astragalin, somniferine, etc.) can be proposed as inhibitors against this coronavirus based on the binding free energy and type of interactions between these molecules and the studied proteins. Moreover, a molecular dynamics simulation study revealed that the chelidimerine–Mpro and somniferine–RBD complexes were stable for up to 50 ns below 0.5 nm. Our results provide valuable insights into this mechanism, which sheds light on future structure-based designs of high-potency inhibitors for SARS-CoV-2.

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Section: Introductionmentioning

confidence: 99%

In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2

et al. 2021

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“…The formation of ligand-receptor complexes is mediated by molecular interactions such as hydrogen bonds, electrostatic interactions, and hydrophobic interactions (Tallei et al, 2021b). Figure 3 shows that androstan-17-one,3-ethyl-3-hydroxy-,(5.…”

Section: Resultsmentioning

confidence: 99%

Immunomodulatory potential of bioactive compounds of betel leaf extract targeting COVID-19 immunological human host proteins: An in silico study

Fatimawali¹,

Kalalo²,

Broolin³

et al. 2022

J App Pharm Sci

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Forests contain nearly all of the natural resources required by humans. Apart from food, the community makes use of forest products for medicinal purposes. Betel (Piper betle L.) is one of the numerous forest plants that thrive in the forests of North Sulawesi. The leaves and fruits are used by indigenous people as anti-inflammatory medications, deodorizing body odors, and for maintaining health. Natural medicine has recently been included in clinical trials as immunomodulators in COVID-19 patients. This study aimed to identify novel immunomodulatory compounds derived from betel leaf for the treatment of COVID-19 symptoms, particularly proinflammatory cytokines (tumor necrosis factor-alpha, interleukin-1beta, interleukin-6, and nuclear factor kappa B). These cytokines are critical in modulating immune responses. Bioactive compounds from betel leaves were extracted and identified using gas chromatography-mass spectrometry. These compounds were used as ligands for PyRx-based molecular docking. The admetSAR and SwissADME were used to predict ADMET (absorption, distribution, metabolism, excretion, and toxicity) and Lipinski's rule of five parameters of the studied compounds. This study discovered that 17 compounds exhibited higher binding energy than the control immunomodulatory agents (β-glucan and thiopurine). Only one of the compounds violated Lipinski's rule of five. ADMET predictions indicated that the compounds possess favorable and safe pharmacokinetic properties, making them suitable for development as drug candidates. The research findings suggest that bioactive compounds derived from betel leaf may prove beneficial in the treatment of COVID-19, particularly in the context of cytokine storms.

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“…Both compounds exhibit various interactions with the receptor -including van der Waals, alkyl, pi-alkyl, and unfavorable donors. The binding-free energy, hydrogen bonds, and other residual interactions are all parameters that affect how ligands and receptors interact (Tallei et al 2021b).…”

Section: Resultsmentioning

confidence: 99%

Evaluation of the Potential for Immunomodulatory and Anti-inflammatory Properties of Phytoconstituents Derived from Pineapple [Ananas comosus (L.) Merr.] Peel Extract Using an In Silico Approach

Tallei¹,

Fatimawali²,

Yelnetty³

et al. 2021

Philipp J Sci

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Pineapple [Ananas comosus (L.) Merr.] has long been recognized as a source of bioactive compounds that are frequently used in health and wellness products. The benefits of pineapple, among others, include immunomodulatory and anti-inflammatory properties. This study aimed at evaluating the potential of phytochemical compounds in pineapple peel as immunomodulators and anti-inflammatory agents using an in silico approach. The phytochemical of the pineapple peel’s n-hexane extract was analyzed using GC-MS (gas chromatography–mass spectrometry). The analysis of biological activities of the phytochemicals was performed using the PASS Online webserver. Computational toxicity estimation was performed using the ProTox II webserver. The drug-likeness of the compounds was analyzed using Lipinski’s rule of five. Additionally, molecular docking of selected phytochemicals against the NLRP3 inflammasome was performed. The results suggested the presence of phytochemicals with immunomodulatory and anti- inflammatory properties in the n-hexane extract of pineapple peel. This information can be used as a starting point in the search for natural-based drugs that are effective at alleviating inflammatory symptoms, as well as in immunomodulatory aspects.

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Potential of betacyanin as inhibitor of SARS-CoV-2 revealed by molecular docking study

Cited by 12 publications

References 32 publications

In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2

In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2

Immunomodulatory potential of bioactive compounds of betel leaf extract targeting COVID-19 immunological human host proteins: An in silico study

Evaluation of the Potential for Immunomodulatory and Anti-inflammatory Properties of Phytoconstituents Derived from Pineapple [Ananas comosus (L.) Merr.] Peel Extract Using an In Silico Approach

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